potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C31H29FKN6O4+ — CID 157450170

IUPACpotassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(-c2ccc(OC)c(F)c2)c2ncnn12.[K+]
InChIInChI=1S/C31H29FN6O4.K/c1-3-4-9-26-24(29(39)37(30-33-18-34-38(26)30)21-14-15-27(41-2)25(32)17-21)16-19-10-12-20(13-11-19)22-7-5-6-8-23(22)28-35-31(40)42-36-28;/h5-8,10-15,17-18,31,40H,3-4,9,16H2,1-2H3,(H,35,36);/q;+1
InChIKeyPLPCEBGRPQFPPJ-UHFFFAOYSA-N
MW607.71 g/mol
LogP1.19
Rot. Bonds9

About potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 157450170) has the molecular formula C31H29FKN6O4+ and a molecular weight of 607.71 g/mol. Its IUPAC name is potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Namepotassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID157450170
Molecular FormulaC31H29FKN6O4+
Molecular Weight607.71 g/mol
Exact Mass607.19
IUPAC Namepotassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(-c2ccc(OC)c(F)c2)c2ncnn12.[K+]
InChIInChI=1S/C31H29FN6O4.K/c1-3-4-9-26-24(29(39)37(30-33-18-34-38(26)30)21-14-15-27(41-2)25(32)17-21)16-19-10-12-20(13-11-19)22-7-5-6-8-23(22)28-35-31(40)42-36-28;/h5-8,10-15,17-18,31,40H,3-4,9,16H2,1-2H3,(H,35,36);/q;+1
InChIKeyPLPCEBGRPQFPPJ-UHFFFAOYSA-N
XLogP1.19
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 157450170) is potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(-c2ccc(OC)c(F)c2)c2ncnn12.[K+].
What is the InChIKey of potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is PLPCEBGRPQFPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4.K/c1-3-4-9-26-24(29(39)37(30-33-18-34-38(26)30)21-14-15-27(41-2)25(32)17-21)16-19-10-12-20(13-11-19)22-7-5-6-8-23(22)28-35-31(40)42-36-28;/h5-8,10-15,17-18,31,40H,3-4,9,16H2,1-2H3,(H,35,36);/q;+1.
What are the key properties of potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 607.71 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 157450170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).